(3,5-dimethylpyrazol-1-yl)-diphenyl-sulfanylidene-λ5-phosphane

C17H17N2PS — CID 71396910

IUPAC(3,5-dimethylpyrazol-1-yl)-diphenyl-sulfanylidene-λ5-phosphane
SMILESCc1cc(C)n(P(=S)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C17H17N2PS/c1-14-13-15(2)19(18-14)20(21,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13H,1-2H3
InChIKeySCVXJNZTNBUHOG-UHFFFAOYSA-N
MW312.38 g/mol
LogP3.39
Rot. Bonds3

About (3,5-dimethylpyrazol-1-yl)-diphenyl-sulfanylidene-λ5-phosphane

(3,5-dimethylpyrazol-1-yl)-diphenyl-sulfanylidene-λ5-phosphane (PubChem CID 71396910) has the molecular formula C17H17N2PS and a molecular weight of 312.38 g/mol. Its IUPAC name is (3,5-dimethylpyrazol-1-yl)-diphenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name(3,5-dimethylpyrazol-1-yl)-diphenyl-sulfanylidene-λ5-phosphane
PubChem CID71396910
Molecular FormulaC17H17N2PS
Molecular Weight312.38 g/mol
Exact Mass312.09
IUPAC Name(3,5-dimethylpyrazol-1-yl)-diphenyl-sulfanylidene-λ5-phosphane
SMILESCc1cc(C)n(P(=S)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C17H17N2PS/c1-14-13-15(2)19(18-14)20(21,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13H,1-2H3
InChIKeySCVXJNZTNBUHOG-UHFFFAOYSA-N
XLogP3.39
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylpyrazol-1-yl)-diphenyl-sulfanylidene-λ5-phosphane?
The IUPAC name of (3,5-dimethylpyrazol-1-yl)-diphenyl-sulfanylidene-λ5-phosphane (CID 71396910) is (3,5-dimethylpyrazol-1-yl)-diphenyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for (3,5-dimethylpyrazol-1-yl)-diphenyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for (3,5-dimethylpyrazol-1-yl)-diphenyl-sulfanylidene-λ5-phosphane is Cc1cc(C)n(P(=S)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of (3,5-dimethylpyrazol-1-yl)-diphenyl-sulfanylidene-λ5-phosphane?
The InChIKey is SCVXJNZTNBUHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N2PS/c1-14-13-15(2)19(18-14)20(21,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13H,1-2H3.
What are the key properties of (3,5-dimethylpyrazol-1-yl)-diphenyl-sulfanylidene-λ5-phosphane?
(3,5-dimethylpyrazol-1-yl)-diphenyl-sulfanylidene-λ5-phosphane has a molecular weight of 312.38 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylpyrazol-1-yl)-diphenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 71396910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).